################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_set01 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set01 _Assigned_chem_shift_list.Entry_ID bmse001324 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_ref_set01 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 . bmse001324 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001324 1 3 '1D 13C' 1 $sample_1 . bmse001324 1 4 '1D DEPT90' 1 $sample_1 . bmse001324 1 5 '1D DEPT135' 1 $sample_1 . bmse001324 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001324 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001324 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001324 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001324 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001324 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_topspin . . bmse001324 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 1 1 BMET001324 C1 C 13 7.8066 . . 1 . . . . . . . . . bmse001324 1 2 2 1 1 1 1 BMET001324 C2 C 13 30.2534 . . 1 . . . . . . . . . bmse001324 1 3 3 1 1 1 1 BMET001324 C3 C 13 127.6817 . . 4 . . . . . . . . . bmse001324 1 4 4 1 1 1 1 BMET001324 C4 C 13 130.4182 . . 4 . . . . . . . . . bmse001324 1 5 5 1 1 1 1 BMET001324 C5 C 13 128.5302 . . 4 . . . . . . . . . bmse001324 1 6 6 1 1 1 1 BMET001324 C6 C 13 129.0477 . . 4 . . . . . . . . . bmse001324 1 7 7 1 1 1 1 BMET001324 C7 C 13 131.5739 . . 1 . . . . . . . . . bmse001324 1 8 8 1 1 1 1 BMET001324 C8 C 13 96.7212 . . 1 . . . . . . . . . bmse001324 1 9 9 1 1 1 1 BMET001324 C9 C 13 50.2641 . . 1 . . . . . . . . . bmse001324 1 10 10 1 1 1 1 BMET001324 C10 C 13 65.2638 . . 1 . . . . . . . . . bmse001324 1 11 11 1 1 1 1 BMET001324 C11 C 13 127.9654 . . 1 . . . . . . . . . bmse001324 1 12 12 1 1 1 1 BMET001324 C12 C 13 129.8584 . . 1 . . . . . . . . . bmse001324 1 13 13 1 1 1 1 BMET001324 C13 C 13 119.0758 . . 1 . . . . . . . . . bmse001324 1 14 14 1 1 1 1 BMET001324 C14 C 13 150.011 . . 1 . . . . . . . . . bmse001324 1 15 15 1 1 1 1 BMET001324 C15 C 13 147.9252 . . 1 . . . . . . . . . bmse001324 1 16 16 1 1 1 1 BMET001324 C16 C 13 145.4958 . . 1 . . . . . . . . . bmse001324 1 17 17 1 1 1 1 BMET001324 C17 C 13 152.569 . . 1 . . . . . . . . . bmse001324 1 18 18 1 1 1 1 BMET001324 C18 C 13 156.8376 . . 1 . . . . . . . . . bmse001324 1 19 19 1 1 1 1 BMET001324 C19 C 13 172.5275 . . 1 . . . . . . . . . bmse001324 1 20 20 1 1 1 1 BMET001324 C20 C 13 72.402 . . 1 . . . . . . . . . bmse001324 1 21 27 1 1 1 1 BMET001324 H27 H 1 0.8921 . . 1 . . . . . . . . . bmse001324 1 22 28 1 1 1 1 BMET001324 H28 H 1 0.8921 . . 1 . . . . . . . . . bmse001324 1 23 29 1 1 1 1 BMET001324 H29 H 1 0.8921 . . 1 . . . . . . . . . bmse001324 1 24 30 1 1 1 1 BMET001324 H30 H 1 1.8743 . . 1 . . . . . . . . . bmse001324 1 25 31 1 1 1 1 BMET001324 H31 H 1 1.8743 . . 1 . . . . . . . . . bmse001324 1 26 32 1 1 1 1 BMET001324 H32 H 1 7.7166 . . 4 . . . . . . . . . bmse001324 1 27 33 1 1 1 1 BMET001324 H33 H 1 7.8659 . . 4 . . . . . . . . . bmse001324 1 28 34 1 1 1 1 BMET001324 H34 H 1 8.1222 . . 4 . . . . . . . . . bmse001324 1 29 35 1 1 1 1 BMET001324 H35 H 1 8.1709 . . 4 . . . . . . . . . bmse001324 1 30 36 1 1 1 1 BMET001324 H36 H 1 8.6836 . . 1 . . . . . . . . . bmse001324 1 31 37 1 1 1 1 BMET001324 H37 H 1 7.3441 . . 1 . . . . . . . . . bmse001324 1 32 38 1 1 1 1 BMET001324 H38 H 1 5.2788 . . 1 . . . . . . . . . bmse001324 1 33 39 1 1 1 1 BMET001324 H39 H 1 5.2788 . . 1 . . . . . . . . . bmse001324 1 34 40 1 1 1 1 BMET001324 H40 H 1 5.4263 . . 1 . . . . . . . . . bmse001324 1 35 41 1 1 1 1 BMET001324 H41 H 1 5.4263 . . 1 . . . . . . . . . bmse001324 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 3 bmse001324 1 1 4 bmse001324 1 2 5 bmse001324 1 2 6 bmse001324 1 3 26 bmse001324 1 3 27 bmse001324 1 4 28 bmse001324 1 4 29 bmse001324 1 stop_ save_